“…The results are given in Table I, along with the calculated zero-temperature formation energies (∆E f ), defined as the difference in energy between the compound and the concentration-weighted average of the energies of the constituent atomic species in the reference crystal structures given in the Table caption. Considering specifically the formation-energy values, we note that, consistent with the results of earlier calculations (discussed in detail elsewhere 12 ), DO 23 is calculated to be the ground state (i.e., the lowest-energy structure at zero temperature) for the Al 3 Ti composition. The crystal chemistry of Zn-Ti intermetallics has been summarized by Vassilev et al 20 , and L1 2 -Zn 3 Ti is known to be stable at low temperature, while the tetragonal structures DO 22 and DO 23 have not been observed. Consistent with these observations, we find that L1 2 -Zn 3 Ti is the ground state structure whereas DO 22 and DO 23 have significantly higher energies 21 .…”